ChemSpider 2D Image | Methyl {4-[(N-{4-[({[6-({N'-[3-(benzylamino)-3-oxopropyl]-N''-[(benzyloxy)carbonyl]carbamimidamido}methyl)-2-pyridinyl]carbonyl}amino)methyl]benzoyl}-L-leucyl)amino]phenyl}acetate | C49H54N8O8

Methyl {4-[(N-{4-[({[6-({N'-[3-(benzylamino)-3-oxopropyl]-N''-[(benzyloxy)carbonyl]carbamimidamido}methyl)-2-pyridinyl]carbonyl}amino)methyl]benzoyl}-L-leucyl)amino]phenyl}acetate

  • Molecular FormulaC49H54N8O8
  • Average mass883.002 Da
  • Monoisotopic mass882.406433 Da
  • ChemSpider ID30773263

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{4-[(N-{4-[({[6-({N'-[3-(Benzylamino)-3-oxopropyl]-N''-[(benzyloxy)carbonyl]carbamimidamido}méthyl)-2-pyridinyl]carbonyl}amino)méthyl]benzoyl}-L-leucyl)amino]phényl}acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[(2S)-4-methyl-1-oxo-2-[[4-[[[[6-[[[(E)-[[3-oxo-3-[(phenylmethyl)amino]propyl]amino][[(phenylmethoxy)carbonyl]imino]methyl]amino]methyl]-2-pyridinyl]carbonyl]amino]methyl]benzoy l]amino]pentyl]amino]-, methyl ester [ACD/Index Name]
Methyl {4-[(N-{4-[({[6-({N'-[3-(benzylamino)-3-oxopropyl]-N''-[(benzyloxy)carbonyl]carbamimidamido}methyl)-2-pyridinyl]carbonyl}amino)methyl]benzoyl}-L-leucyl)amino]phenyl}acetate [ACD/IUPAC Name]
Methyl-{4-[(N-{4-[({[6-({N'-[3-(benzylamino)-3-oxopropyl]-N''-[(benzyloxy)carbonyl]carbamimidamido}methyl)-2-pyridinyl]carbonyl}amino)methyl]benzoyl}-L-leucyl)amino]phenyl}acetat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 247.4±0.5 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2014.27
ACD/KOC (pH 5.5): 8060.40
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2015.07
ACD/KOC (pH 7.4): 8063.61
Polar Surface Area: 218 Å2
Polarizability: 98.1±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 707.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement